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CHEMDIV-ZINC04038029

 MMsINC code: MMs00923985
Type: Neutral
Formula: C21H20ClN3O3
SMILES:   Clc1cc(ccc1)C1N(CCCOC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C21H20ClN3O3/c1-28-11-5-10-25-20(13-6-4-7-14(22)12-13)17-18(23-24-19(17)21(25)27)15-8-2-3-9-16(15)26/h2-4,6-9,12,20,26H,5,10-11H2,1H3,(H,23,24)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=118.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.862 g/mol  logS: -5.01621  SlogP: 4.1129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864124  Sterimol/B1: 3.71246  Sterimol/B2: 4.64213  Sterimol/B3: 5.2446
  Sterimol/B4: 6.30075  Sterimol/L: 17.0681 
 
 Surface and Volume Properties
  Accessible surface: 621.481  Positive charged surface: 386.489  Negative charged surface: 234.992  Volume: 362.5
  Hydrophobic surface: 468.782  Hydrophilic surface: 152.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.